4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline

C12H15F2NO — CID 176702760

IUPAC4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline
SMILESCOCCN1Cc2ccccc2C(F)(F)C1
InChIInChI=1S/C12H15F2NO/c1-16-7-6-15-8-10-4-2-3-5-11(10)12(13,14)9-15/h2-5H,6-9H2,1H3
InChIKeyUKSFCZNJGTXJFM-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.24
Rot. Bonds3

About 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline

4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline (PubChem CID 176702760) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline.

Molecular Properties

Compound Name4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline
PubChem CID176702760
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline
SMILESCOCCN1Cc2ccccc2C(F)(F)C1
InChIInChI=1S/C12H15F2NO/c1-16-7-6-15-8-10-4-2-3-5-11(10)12(13,14)9-15/h2-5H,6-9H2,1H3
InChIKeyUKSFCZNJGTXJFM-UHFFFAOYSA-N
XLogP2.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline?
The IUPAC name of 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline (CID 176702760) is 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline.
What is the SMILES notation for 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline?
The canonical SMILES for 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline is COCCN1Cc2ccccc2C(F)(F)C1.
What is the InChIKey of 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline?
The InChIKey is UKSFCZNJGTXJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-16-7-6-15-8-10-4-2-3-5-11(10)12(13,14)9-15/h2-5H,6-9H2,1H3.
What are the key properties of 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline?
4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline has a molecular weight of 227.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(2-methoxyethyl)-1,3-dihydroisoquinoline is sourced from PubChem (CID 176702760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).